Perturbation theories and wave functions for calculation of electronic polarizabilities application to DNA bases

Three different forms of perturbation theories, variational perturbation, finite perturbation and second-order, are evaluated regarding their value for calculation of electronic polarizabilities of small and intermediate size molecules. It is concluded that with the practical constraint of a small basis set the variational perturbation method is the most promising alternative for calculation of polarizabilities. For several small molecules, our calculated polarizabilities indicate that both IEHT and ab initio wave functions give values in close agreement with each other. Variational perturbation calculations of polarizabilities with IEHT wave functions also include the DNA bases.     

Alpha-trifluoromethylation of secondary and sterically hindered carboxylates with use of BrF3

Secondary esters and those with sterical hindrance at the beta carbon were reacted with base, carbon disulfide, and methyl iodide to produce methyl 2-carboalkoxydithioalkenoate (2). These compounds were reacted with BrF(3), forming the corresponding alpha-trifluoromethyl esters (3) along with 1,1-difluoro-2-trifluoromethyl-2-alkyl ethers (4). The products of type 4 have been transformed to derivatives of type 3, thus raising the overall yields of the target respective alpha-trifluoromethyl esters to 65-80%. The reaction is tolerant to different functional groups such as halogens, protected alcohols, esters, and lactones.     

Effects of an oscillating field on a diffusion process in the presence of a trap

Consider a diffusion process on an infinite line terminated by a trap and modulated by a periodic field. When the frequency is equal to zero the mean time to trapping will be finite or infinite, depending on the sign of the field. We ask whether this behavior can be changed by an oscillatory field, and show that it cannot for pure Brownian motion. We suggest that transition can appear when the signal propagation velocity is finite as for the telegrapher's equation. We further suggest that the asymptotic time dependence of the survival probability is proportional tot ^–1/2 just as in the case of ordinary diffusion. The same conclusion is shown to hold for a system whose dynamics is governed by the equation , whereL is a constant.     

Crystallographic and magnetic structure of HAVAR under high-pressure using diamond anvil cell (DAC)

Annealed (H1) and cold-rolled (H2) HAVAR has been studied using high-pressure synchrotron X-ray diffraction. A structural phase transformation was discovered at ～13 GPa at ambient temperature, transforming from m ??3 m (S.G. 225) to P 63/m m c (S.G. 194) symmetry. The transition was not reversible on pressure release. The low-pressure cubic phase was found to be more compressible than the high-pressure hexagonal phase. Conventional Mössbauer and NFS shows that the HAVAR is not magnetic at room temperature and no splitting is observed. The SQUID indicates a huge difference in the temperature dependence of the magnetic susceptibility between the cold Rolled HAVAR compared to the annealed HAVAR.     

Optical smart card using semipassive communication

An optical secure short-range communication system is presented. The mobile unit (optical smart card) of this system utilizes a retroreflector with an optical modulator, using light from the stationary unit; this mobile unit has very low power consumption and can be as small as a credit card. Such optical smart cards offer better security than RF-based solutions, yet do not require physical contact. Results from a feasibility study model are included.     

Possible origin of efficient navigation in small worlds

The small-world phenomenon is one of the most important properties found in social networks. It includes both short path lengths and efficient navigation between two individuals. It is found by Kleinberg that navigation is efficient only if the probability density distribution of an individual to have a friend at distance r scales as P(r) ～ r(-1). Although this spatial scaling is found in many empirical studies, the origin of how this scaling emerges is still missing. In this Letter, we propose the origin of this scaling law using the concept of entropy from statistical physics and show that this scaling is the result of optimization of collecting information in social networks.     

Uniform limit theorems for Harris recurrent Markov chains

Summary We study uniform limit theorems for regenerative processes and get strong law of large numbers and central limit theorem of this type. Then we apply those results to Harris recurrent Markov chains based on some ideas of K. Athreya, P. Ney and E. Nummelin.     

Selective fluorination on tertiary carbon-hydrogen single bonds in the aliphatic series

Fluorine acts as an electrophile and, as such, reacts with remote and unactivated tertiary hydrogens in aliphatic alcohols and acids, resulting in the corresponding fluorine derivatives.     

Synthesis and characterization of new radiopaque microspheres by the dispersion polymerization of an iodinated acrylate monomer for X‐ray imaging applications

Radiopaque microspheres of sizes ranging from 0.2 to 1.4 μm were formed by the dispersion polymerization of the monomer 2‐methacryloyloxyethyl(2,3,5‐triiodobenzoate) in 2‐methoxyethanol. The effects of various polymerization parameters, including the monomer concentration, initiator type and concentration, and stabilizer molecular weight and concentration, on the molecular weight, size, and size distribution of the particles were elucidated. The characterization of these iodinated microspheres was accomplished with routine methods such as Fourier transform infrared, nuclear magnetic resonance, thermogravimetric analysis, differential scanning calorimetry, gel permeation chromatography, scanning electron microscopy, Brunauer–Emmett–Teller measurements, and elemental analysis. Because of the presence of iodine atoms in these microspheres, they were expected to possess a radiopaque nature. The radiopacity of these particles dispersed in water and in the dry state was demonstrated with an imaging technique based on X‐ray absorption usually used in hospitals. These novel radiopaque microspheres may be used for different X‐ray imaging needs, such as blood pooling, body organs, embolization, dental compositions, implants, prostheses, and nanocomposites. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 3859–3868, 2006